Dear all,
I set 3-body parameters of examples/vashishta/InP.vashishta to zero. So the potential becomes to a two-body potential. However, I use this potential to calculate elastic of InP. It doesn’t obey the Cauchy relationship, c44=c12.
Here is all my input files.(https://drive.google.com/open?id=0B7DapXLbWsRKYm1YM25obGJBNEU)
Best wishes.
Hongliang Yang
the modified potential
element1 element2 element3
H eta Zi Zj lambda1 D lambda4
W rc B gamma r0 C cos(theta)
In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75
0.0 6.0 0.0 0.0 0.0 0.0 0.0
P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75
0.0 6.0 0.0 0.0 0.0 0.0 0.0
In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 0.0 0.0 0.0 0.0 0.0
P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 0.0 0.0 0.0 0.0 0.0
In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0